(2-chlorophenyl)methyl 2,5-dioxopyrrolidin-1-yl carbonate

• ChemBase ID: 136890
• Molecular Formular: C12H10ClNO5
• Molecular Mass: 283.6645
• Monoisotopic Mass: 283.02475011
• SMILES: c1ccc(c(c1)COC(=O)ON1C(=O)CCC1=O)Cl
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)OCc1ccccc1Cl
• InChI: InChI=1S/C12H10ClNO5/c13-9-4-2-1-3-8(9)7-18-12(17)19-14-10(15)5-6-11(14)16/h1-4H,5-7H2
• InChIKey: LVZHXYXNMHCBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)methyl 2,5-dioxopyrrolidin-1-yl carbonate
• IUPAC Traditional name: (2-chlorophenyl)methyl 2,5-dioxopyrrolidin-1-yl carbonate
• Synonyms: Z(2-Cl)-OSu; 2-Chlorobenzyl succinimidyl carbonate; N-(2-Chlorobenzyloxycarbonyloxy)succinimide; 2-Chlorobenzyl (2,5-dioxopyrrolidin-1-yl) carbonate; 2-氯苄基-N-琥珀酰亚胺基碳酸酯; N-(2-氯苄氧羰酰氧基)丁二酰亚胺

Database IDs

• CAS Number: 65853-65-8
• MDL Number: MFCD00010743
• Beilstein Number: 3623238
• PubChem SID: 162231157
• PubChem CID: 580665

CALCULATED PROPERTIES

• Acid pKa: 17.634148
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0940485
• LogD (pH = 7.4): 2.0940485
• Log P: 2.0940485
• Molar Refractivity: 64.2385 cm^3
• Polarizability: 25.448225 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C12H10ClNO5